3KMC
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![BU of 3kmc by Molmil](/molmil-images/mine/3kmc) | Crystal structure of catalytic domain of TACE with tartrate-based inhibitor | Descriptor: | (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ... | Authors: | Orth, P. | Deposit date: | 2009-11-10 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors. Bioorg.Med.Chem.Lett., 20, 2009
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3KRO
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![BU of 3kro by Molmil](/molmil-images/mine/3kro) | Mint heterotetrameric geranyl pyrophosphate synthase in complex with magnesium, IPP, and DMASPP (II) | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ... | Authors: | Chang, T.-H, Hsieh, F.-L, Ko, T.-P, Wang, A.H.-J. | Deposit date: | 2009-11-19 | Release date: | 2010-02-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of a heterotetrameric geranyl pyrophosphate synthase from mint (Mentha piperita) reveals intersubunit regulation Plant Cell, 22, 2010
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4F8H
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![BU of 4f8h by Molmil](/molmil-images/mine/4f8h) | X-ray Structure of the Anesthetic Ketamine Bound to the GLIC Pentameric Ligand-gated Ion Channel | Descriptor: | (R)-ketamine, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Proton-gated ion channel, ... | Authors: | Pan, J.J, Chen, Q, Willenbring, D, Kong, X.P, Cohen, A, Xu, Y, Tang, P. | Deposit date: | 2012-05-17 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structure of the Pentameric Ligand-Gated Ion Channel GLIC Bound with Anesthetic Ketamine. Structure, 20, 2012
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4OBP
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![BU of 4obp by Molmil](/molmil-images/mine/4obp) | MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P. | Deposit date: | 2014-01-07 | Release date: | 2014-04-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
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3UJ0
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![BU of 3uj0 by Molmil](/molmil-images/mine/3uj0) | Crystal structure of the inositol 1,4,5-trisphosphate receptor with ligand bound form. | Descriptor: | D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, Inositol 1,4,5-trisphosphate receptor type 1 | Authors: | Ikura, M, Seo, M.D, Ishiyama, N, Stathopulos, P. | Deposit date: | 2011-11-07 | Release date: | 2012-02-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural and functional conservation of key domains in InsP3 and ryanodine receptors. Nature, 483, 2012
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3KU0
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![BU of 3ku0 by Molmil](/molmil-images/mine/3ku0) | Structure of GAP31 with adenine at its binding pocket | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENINE, Ribosome-inactivating protein gelonin | Authors: | Kong, X.-P. | Deposit date: | 2009-11-26 | Release date: | 2010-01-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A new activity of anti-HIV and anti-tumor protein GAP31: DNA adenosine glycosidase--structural and modeling insight into its functions. Biochem.Biophys.Res.Commun., 391, 2010
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4F78
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![BU of 4f78 by Molmil](/molmil-images/mine/4f78) | Crystal Structure of Vancomycin Resistance D,D-dipeptidase VanXYg | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, D,D-dipeptidase/D,D-carboxypeptidase, ... | Authors: | Stogios, P.J, Wawrzak, Z, Evdokimova, E, Minasov, G, Egorova, O, Di Leo, R, Kudritska, M, Yim, V, Meziane-Cherif, D, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-15 | Release date: | 2012-05-23 | Last modified: | 2014-05-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for the evolution of vancomycin resistance D,D-peptidases. Proc.Natl.Acad.Sci.USA, 111, 2014
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1IA0
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![BU of 1ia0 by Molmil](/molmil-images/mine/1ia0) | KIF1A HEAD-MICROTUBULE COMPLEX STRUCTURE IN ATP-FORM | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, KINESIN-LIKE PROTEIN KIF1A, ... | Authors: | Kikkawa, M, Sablin, E.P, Okada, Y, Yajima, H, Fletterick, R.J, Hirokawa, N. | Deposit date: | 2001-03-22 | Release date: | 2002-03-22 | Last modified: | 2021-10-27 | Method: | ELECTRON MICROSCOPY (15 Å) | Cite: | Switch-based Mechanism of Kinesin Motors Nature, 411, 2001
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4OV9
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![BU of 4ov9 by Molmil](/molmil-images/mine/4ov9) | Structure of isopropylmalate synthase binding with alpha-isopropylmalate | Descriptor: | (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid, ZINC ION, isopropylmalate synthase | Authors: | Zhang, Z, Wu, J, Wang, C, Zhang, P. | Deposit date: | 2014-02-20 | Release date: | 2014-08-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Subdomain II of alpha-isopropylmalate synthase is essential for activity: inferring a mechanism of feedback inhibition. J.Biol.Chem., 289, 2014
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8B49
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![BU of 8b49 by Molmil](/molmil-images/mine/8b49) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-AZAINDOLE INHIBITOR | Descriptor: | 1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-20 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
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4OU9
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![BU of 4ou9 by Molmil](/molmil-images/mine/4ou9) | Crystal structure of apocarotenoid oxygenase in the presence of Triton X-100 | Descriptor: | Apocarotenoid-15,15'-oxygenase, CHLORIDE ION, FE (II) ION | Authors: | Sui, X, Palczewski, K, Kiser, P.D. | Deposit date: | 2014-02-15 | Release date: | 2014-03-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Analysis of Carotenoid Isomerase Activity in a Prototypical Carotenoid Cleavage Enzyme, Apocarotenoid Oxygenase (ACO). J.Biol.Chem., 289, 2014
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5KSO
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![BU of 5kso by Molmil](/molmil-images/mine/5kso) | hMiro1 C-domain GDP-Pi Complex P3121 Crystal Form | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Mitochondrial Rho GTPase 1, PHOSPHATE ION | Authors: | Klosowiak, J.L, Focia, P.J, Rice, S.E, Freymann, D.M. | Deposit date: | 2016-07-08 | Release date: | 2016-09-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insights into Parkin substrate lysine targeting from minimal Miro substrates. Sci Rep, 6, 2016
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3UEF
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![BU of 3uef by Molmil](/molmil-images/mine/3uef) | Crystal structure of human Survivin bound to histone H3 (C2 space group). | Descriptor: | 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 5, N-terminal fragment of histone H3, ... | Authors: | Niedzialkowska, E, Porebski, P.J, Wang, F, Higgins, J.M, Stukenberg, P.T, Minor, W. | Deposit date: | 2011-10-30 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Molecular basis for phosphospecific recognition of histone H3 tails by Survivin paralogues at inner centromeres. Mol.Biol.Cell, 23, 2012
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4F2F
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![BU of 4f2f by Molmil](/molmil-images/mine/4f2f) | Crystal structure of the metal binding domain (MBD) of the Streptococcus pneumoniae D39 Cu(I) exporting P-type ATPase CopA with Cu(I) | Descriptor: | CHLORIDE ION, COPPER (I) ION, Cation-transporting ATPase, ... | Authors: | Fu, Y, Dann III, C.E, Giedroc, D.P. | Deposit date: | 2012-05-07 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A new structural paradigm in copper resistance in Streptococcus pneumoniae. Nat.Chem.Biol., 9, 2013
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1I6K
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![BU of 1i6k by Molmil](/molmil-images/mine/1i6k) | |
6DMI
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![BU of 6dmi by Molmil](/molmil-images/mine/6dmi) | A multiconformer ligand model of 5T5 bound to BACE-1 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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5E4H
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1ICR
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![BU of 1icr by Molmil](/molmil-images/mine/1icr) | THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINIC ACID, OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE | Authors: | Lovering, A.L, Hyde, E.I, Searle, P.F, White, S.A. | Deposit date: | 2001-04-02 | Release date: | 2001-04-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The structure of Escherichia coli nitroreductase complexed with nicotinic acid: three crystal forms at 1.7 A, 1.8 A and 2.4 A resolution. J.Mol.Biol., 309, 2001
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4OBO
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![BU of 4obo by Molmil](/molmil-images/mine/4obo) | MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-01-07 | Release date: | 2014-04-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
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5E9J
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1I76
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![BU of 1i76 by Molmil](/molmil-images/mine/1i76) | COMPLEX OF 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID (D-TIC DERIVATIVE) WITH T CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | Descriptor: | 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, CALCIUM ION, NEUTROPHIL COLLAGENASE, ... | Authors: | Gavuzzo, E, Pochetti, G, Mazza, F, Gallina, C, Gorini, B, D'Alessio, S, Pieper, M, Tschesche, H, Tucker, P.A. | Deposit date: | 2001-03-08 | Release date: | 2001-03-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design. J.Med.Chem., 43, 2000
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3L45
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![BU of 3l45 by Molmil](/molmil-images/mine/3l45) | A Joint Neutron and X-ray structure of Oxidized Amicyanin | Descriptor: | Amicyanin, COPPER (II) ION | Authors: | Sukumar, N, Mathews, F.S, Langan, P, Davidson, V.L. | Deposit date: | 2009-12-18 | Release date: | 2010-04-28 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | A joint x-ray and neutron study on amicyanin reveals the role of protein dynamics in electron transfer. Proc.Natl.Acad.Sci.USA, 107, 2010
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3UMR
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![BU of 3umr by Molmil](/molmil-images/mine/3umr) | Crystal structure of the G202D mutant of human G-alpha-i1 | Descriptor: | CHLORIDE ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Johnston, C.A, Afshar, K, Snyder, J.T, Tall, G.G, Gonczy, P, Siderovski, D.P, Willard, F.S. | Deposit date: | 2011-11-14 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structural Determinants Underlying the Temperature-sensitive Nature of a G-alpha Mutant in Asymmetric Cell Division of Caenorhabditis elegans To be Published
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4FEU
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![BU of 4feu by Molmil](/molmil-images/mine/4feu) | Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor anthrapyrazolone SP600125 | Descriptor: | 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE, ACETATE ION, Aminoglycoside 3'-phosphotransferase AphA1-IAB, ... | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Minasov, G, Egorova, O, Di Leo, R, Shakya, T, Spanogiannopoulos, P, Wright, G.D, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-30 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-guided optimization of protein kinase inhibitors reverses aminoglycoside antibiotic resistance. Biochem.J., 454, 2013
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3UTQ
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![BU of 3utq by Molmil](/molmil-images/mine/3utq) | Human HLA-A*0201-ALWGPDPAAA | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-2 alpha chain, ... | Authors: | Rizkallah, P.J, Cole, D.K, Sewell, A.K, Bulek, A.M. | Deposit date: | 2011-11-26 | Release date: | 2012-01-25 | Last modified: | 2012-03-07 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural basis for the killing of human beta cells by CD8(+) T cells in type 1 diabetes. Nat.Immunol., 13, 2012
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